6-[(3S,4S)-3,4-dihydroxy-4-methylpiperidin-1-yl]-N,N-dimethylpyridine-2-carboxamide

• ChemBase编号: 324655
• 分子式: C14H21N3O3
• 平均质量: 279.33484
• 单一同位素质量: 279.15829155
• SMILES: N1(c2nc(C(=O)N(C)C)ccc2)C[C@@H]([C@](CC1)(O)C)O
• Canonical SMILES: CN(C(=O)c1cccc(n1)N1CC[C@]([C@H](C1)O)(C)O)C
• InChI: InChI=1S/C14H21N3O3/c1-14(20)7-8-17(9-11(14)18)12-6-4-5-10(15-12)13(19)16(2)3/h4-6,11,18,20H,7-9H2,1-3H3/t11-,14-/m0/s1
• InChIKey: LRPFXTRSCJURAP-FZMZJTMJSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(3S,4S)-3,4-dihydroxy-4-methylpiperidin-1-yl]-N,N-dimethylpyridine-2-carboxamide
• IUPAC传统名: 6-[(3S,4S)-3,4-dihydroxy-4-methylpiperidin-1-yl]-N,N-dimethylpyridine-2-carboxamide
• 别名: 6-[(3S*,4S*)-3,4-dihydroxy-4-methylpiperidin-1-yl]-N,N-dimethylpyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.468189
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.049913887
• LogD (pH = 7.4): 0.05025439
• Log P: 0.05025911
• 摩尔折射率: 76.6026 cm^3
• 极化性: 28.69267 Å^3
• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.89
• LOG S: -1.79
• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 2